Research interests

Theoretical NMR spectroscopy

Development of quantum chemical methods for open-shell molecules

Machine learning

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Lucas Lang @llangresearch.bsky.social 6 days

I found this copy of Wybourne's "Spectroscopic Properties of Rare Earths" in the library. I think it has aged very well for a book from 1965, and is full of interesting insights. Highly recommended for anyone interested in the electronic structure of lanthanide compounds.
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Lucas Lang @llangresearch.bsky.social 1 week

Ever wondered why quantum-chemical equations look different in the atomic orbital (AO) basis? I just published a blog post explaining why — and how to easily derive them: www.langresearch.org?p=174

#QuantumChemistry #CompChem
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Lucas Lang @llangresearch.bsky.social 4 weeks

I am excited to share our latest work on the implementation of magnetic properties for large active space selected CI wavefunctions in . Try it out in the new ORCA 6.1!

🔗: pubs.acs.org/doi/10.1021/...

#ORCA #CompChem #QC
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Lucas Lang @llangresearch.bsky.social 4 weeks

On my way to #WATOC2025. I am excited about meeting old friends and learning new things!

I will present my poster about field-dependent NMR shifts in paramagnetic molecules on Tuesday evening (number 612). Looking forward to discuss this topic with you!
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Lucas Lang @llangresearch.bsky.social 2 months

Did you know that NMR chemical shifts vary with the field strength of the spectrometer? We have developed a comprehensive theory explaining this phenomenon in paramagnetic molecules, now available online in JCTC
🔗 Link: doi.org/10.1021/acs....

#QuantumChemistry #NMR